2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1,3-dithiolane

C16H15NO2S3 — CID 2747654

IUPAC2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1,3-dithiolane
SMILESCc1ccc(Sc2ccc(C3SCCS3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H15NO2S3/c1-11-2-5-13(6-3-11)22-15-7-4-12(10-14(15)17(18)19)16-20-8-9-21-16/h2-7,10,16H,8-9H2,1H3
InChIKeyFLWOCNHGYQGUGY-UHFFFAOYSA-N
MW349.50 g/mol
LogP5.53
Rot. Bonds4

About 2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1,3-dithiolane

2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1,3-dithiolane (PubChem CID 2747654) has the molecular formula C16H15NO2S3 and a molecular weight of 349.50 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1,3-dithiolane.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1,3-dithiolane
PubChem CID2747654
Molecular FormulaC16H15NO2S3
Molecular Weight349.50 g/mol
Exact Mass349.03
IUPAC Name2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1,3-dithiolane
SMILESCc1ccc(Sc2ccc(C3SCCS3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H15NO2S3/c1-11-2-5-13(6-3-11)22-15-7-4-12(10-14(15)17(18)19)16-20-8-9-21-16/h2-7,10,16H,8-9H2,1H3
InChIKeyFLWOCNHGYQGUGY-UHFFFAOYSA-N
XLogP5.53
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.50
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene
CID 91875621
4-(4-methylphenyl)sulfanyl-3-nitrobenzoate
CID 6924354
N-(2-hydroxyethyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 78783584
4-(4-methyl-2-nitrophenyl)sulfanylbenzamide
CID 67249721
N,N-diethyl-4-(4-methylphenyl)sulfanyl-3-nitrobenzenesulfonamide
CID 18286941
2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile
CID 3528254
N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]-2-methylsulfonylethanamine
CID 119106879
2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1,3-benzothiazole
CID 126201697
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide;hydrochloride
CID 120946958
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 129065031
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 129065012
(2S)-1-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid
CID 119365578

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1,3-dithiolane?
The IUPAC name of 2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1,3-dithiolane (CID 2747654) is 2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1,3-dithiolane.
What is the SMILES notation for 2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1,3-dithiolane?
The canonical SMILES for 2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1,3-dithiolane is Cc1ccc(Sc2ccc(C3SCCS3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1,3-dithiolane?
The InChIKey is FLWOCNHGYQGUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S3/c1-11-2-5-13(6-3-11)22-15-7-4-12(10-14(15)17(18)19)16-20-8-9-21-16/h2-7,10,16H,8-9H2,1H3.
What are the key properties of 2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1,3-dithiolane?
2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1,3-dithiolane has a molecular weight of 349.50 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1,3-dithiolane is sourced from PubChem (CID 2747654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).